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Tb2NdTcN4

Alexandria ALEX

Alex-ID: agm004784232 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2NdTcN4
Alex-ID
agm004784232
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
238.79
ų
Cell a
3.4761
Å
Cell b
6.1371
Å
Cell c
11.6712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdTcN4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Tc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-1.2510
eV/atom
Corrected total energy
-132.4419
eV
Raw total energy
-132.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1237
eV
DOS at Fermi level
3.2056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

NdTcN2 TbN

Computed at

2022-07-18 12:25:31.000055

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004784232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004784232
data_agm004784232
_cell_length_a     3.47609
_cell_length_b     6.13711
_cell_length_c     11.67116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45143
_cell_volume       238.78874
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.36857 0.73715 0.54011 1.00000
  Tb2 Tb 0.63143 0.26285 0.04011 1.00000
  Tb3 Tb 0.63143 0.26285 0.45989 1.00000
  Tb4 Tb 0.36857 0.73715 0.95989 1.00000
  Nd1 Nd 0.12239 0.24479 0.75000 1.00000
  Nd2 Nd 0.87761 0.75521 0.25000 1.00000
  Tc1 Tc 0.85776 0.71552 0.75000 1.00000
  Tc2 Tc 0.14224 0.28448 0.25000 1.00000
  N1 N 0.26417 0.52835 0.12874 1.00000
  N2 N 0.73583 0.47165 0.62874 1.00000
  N3 N 0.73583 0.47165 0.87126 1.00000
  N4 N 0.26417 0.52835 0.37126 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43813 0.87625 0.75000 1.00000
  N8 N 0.56187 0.12375 0.25000 1.00000
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